8-(adamantan-2-yl)-1-ethyl-3-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 360530
• 分子式: C27H37N3O3
• 平均质量: 451.60098
• 单一同位素质量: 451.28349206
• SMILES: N1(C(=O)N(C2(C1=O)CCN(C1C3CC4CC1CC(C3)C4)CC2)CC)Cc1cc(OC)ccc1
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)C1C2CC3CC1CC(C2)C3)Cc1cccc(c1)OC
• InChI: InChI=1S/C27H37N3O3/c1-3-30-26(32)29(17-18-5-4-6-23(16-18)33-2)25(31)27(30)7-9-28(10-8-27)24-21-12-19-11-20(14-21)15-22(24)13-19/h4-6,16,19-22,24H,3,7-15,17H2,1-2H3
• InChIKey: WGVQCMVZYGBXJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(adamantan-2-yl)-1-ethyl-3-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(adamantan-2-yl)-1-ethyl-3-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(2-adamantyl)-1-ethyl-3-(3-methoxybenzyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.13847889
• LogD (pH = 7.4): 0.34349322
• Log P: 3.3514974
• 摩尔折射率: 127.605 cm^3
• 极化性: 49.974747 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.65
• LOG S: -4.44
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3